About 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid
3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid (PubChem CID 134819759) has the molecular formula C27H29FN6O4
and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid |
|---|
| PubChem CID | 134819759 |
|---|
| Molecular Formula | C27H29FN6O4 |
|---|
| Molecular Weight | 520.57 g/mol |
|---|
| Exact Mass | 520.22 |
|---|
| IUPAC Name | 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid |
|---|
| SMILES | [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCN(c4ccc(CCC(=O)O)cc4)CC3)nc2)c1F |
|---|
| InChI | InChI=1S/C27H29FN6O4/c28-26-19(17-38-25(37)14-23(29)30)2-1-3-22(26)20-15-31-27(32-16-20)34-12-10-33(11-13-34)21-7-4-18(5-8-21)6-9-24(35)36/h1-5,7-8,15-16H,6,9-14,17H2,(H3,29,30)(H,35,36) |
|---|
| InChIKey | NOIMGYKJHLURDO-UHFFFAOYSA-N |
|---|
| XLogP | 3.00 |
|---|
| TPSA | 145.73 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 520.57 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid (CID 134819759) is 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCN(c4ccc(CCC(=O)O)cc4)CC3)nc2)c1F.
What is the InChIKey of 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid?
The InChIKey is NOIMGYKJHLURDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4/c28-26-19(17-38-25(37)14-23(29)30)2-1-3-22(26)20-15-31-27(32-16-20)34-12-10-33(11-13-34)21-7-4-18(5-8-21)6-9-24(35)36/h1-5,7-8,15-16H,6,9-14,17H2,(H3,29,30)(H,35,36).
What are the key properties of 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid?
3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid has a molecular weight of 520.57 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 134819759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).